Gaussian 09 GINC-KIMIK2028 CBGUSER 000101118 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 145.94219999999996 0 1 AuxInfo=1/0/N:5,4,6,1,3,2/CRV:3.3,6.1/rA:12BrO1NCCC3HHHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30499.inp" -scrdir="/scratch/" chk=000101118.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101118 1 2 3 4 5 6 7 8 9 10 11 12 79 16 14 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 4 4 4 5 5 5 4 6 6 11 12 5 6 7 8 9 10 1.9529 1.229 1.3784 1.0146 1.0149 1.5166 1.514 1.0939 1.0954 1.0961 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 6 6 11 1 1 1 5 5 6 4 4 4 8 8 9 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 11 12 12 5 6 7 6 7 7 8 9 10 9 10 10 3 4 4 120.9066 122.4306 116.6624 109.1024 105.4032 106.9449 112.7208 111.0788 111.2475 110.4908 112.1138 111.1089 107.3968 107.9308 107.6161 123.4354 123.365 113.195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 11 11 12 12 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 2 4 2 4 8 9 10 8 9 10 8 9 10 2 3 2 3 2 3 -0.511 -179.7541 179.2396 -0.0034 178.314 58.5535 -61.9127 61.586 -58.1745 -178.6407 -64.0377 176.2018 55.7356 -94.4521 84.7915 24.4538 -156.3026 149.9861 -30.7702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 58 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1128 NPrTT= 5485 LenC2= 1119 LenP2D= 4356. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 73 RedAO= T EigKep= 5.34D-03 NBF= 73 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00421 0.01831 0.02022 0.03604 0.04515 0.05607 0.05778 0.06012 0.10372 0.14202 0.15897 0.15949 0.16076 0.16107 0.17980 0.19657 0.23872 0.24765 0.29257 0.30712 0.34138 0.34191 0.34386 0.34857 0.35354 0.45198 0.45279 0.49153 0.82352 RFO step: Lambda=-4.78883835D-07. 1 2 3 0.00261590 0.00000601 0.00000000 0.00000631 0.00000262 0.00000262 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3.91004 2.39804 2.59053 1.92699 1.92859 2.90146 2.91290 2.08181 2.08853 2.08430 2.08261 2.06848 2.11669 2.09757 1.90068 1.99332 1.78770 1.95298 1.94270 1.88016 1.88881 1.94360 1.93386 1.89595 1.90308 1.89781 2.16161 2.03748 2.08394 -0.00484 -3.12695 -3.11439 0.04668 -3.12252 1.07793 -1.03684 0.94041 -1.14233 3.02609 -1.16440 3.03606 0.92129 2.99880 -0.16091 -1.11497 2.00850 1.02584 -2.13387 -0.00013 -0.00021 0.00001 0.00001 -0.00002 -0.00005 0.00027 0.00006 0.00003 0.00001 -0.00008 0.00003 0.00000 -0.00003 0.00003 -0.00007 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00007 -0.00001 0.00003 -0.00001 0.00007 -0.00012 0.00014 -0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00005 0.00006 0.00003 0.00003 0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00004 0.00002 0.00008 -0.00006 0.00012 0.00000 0.00000 -0.00002 -0.00019 -0.00008 0.00003 -0.00002 0.00002 0.00006 0.00006 -0.00014 0.00008 -0.00057 0.00018 -0.00010 0.00010 0.00033 0.00014 0.00005 -0.00002 -0.00006 -0.00016 0.00003 0.00002 0.00034 -0.00034 0.00009 0.00098 0.00019 0.00108 0.00107 0.00103 0.00096 0.00183 0.00178 0.00171 0.00139 0.00134 0.00127 -0.00034 -0.00117 -0.00077 -0.00160 -0.00046 -0.00129 -0.00062 -0.00032 0.00008 0.00001 -0.00005 -0.00024 0.00105 0.00017 0.00008 0.00003 -0.00024 0.00021 0.00007 -0.00028 0.00002 0.00007 -0.00023 0.00007 0.00019 -0.00014 -0.00016 -0.00029 0.00008 0.00003 -0.00025 0.00058 -0.00066 0.00033 0.00032 -0.00115 -0.00066 -0.00127 -0.00078 0.00410 0.00435 0.00375 0.00395 0.00419 0.00359 0.00394 0.00418 0.00358 0.00070 0.00023 0.00083 0.00037 0.00103 0.00056 -0.00054 -0.00038 0.00019 0.00001 -0.00005 -0.00027 0.00086 0.00009 0.00010 0.00002 -0.00023 0.00028 0.00014 -0.00042 0.00010 -0.00050 -0.00005 -0.00002 0.00030 0.00020 -0.00002 -0.00024 0.00007 -0.00003 -0.00041 0.00061 -0.00065 0.00066 -0.00003 -0.00106 0.00032 -0.00108 0.00030 0.00518 0.00537 0.00471 0.00577 0.00597 0.00531 0.00532 0.00552 0.00486 0.00036 -0.00094 0.00007 -0.00123 0.00057 -0.00073 3.90951 2.39766 2.59072 1.92701 1.92854 2.90119 2.91375 2.08191 2.08863 2.08432 2.08238 2.06876 2.11682 2.09715 1.90077 1.99281 1.78764 1.95296 1.94300 1.88036 1.88880 1.94336 1.93393 1.89592 1.90268 1.89843 2.16096 2.03814 2.08391 -0.00590 -3.12663 -3.11548 0.04698 -3.11734 1.08331 -1.03213 0.94618 -1.13636 3.03140 -1.15907 3.04158 0.92614 2.99916 -0.16185 -1.11490 2.00727 1.02640 -2.13461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000067 0.009068 0.002616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.742499e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 4 4 4 5 5 5 4 6 6 11 12 5 6 7 8 9 10 2.0691 1.269 1.3708 1.0197 1.0206 1.5354 1.5414 1.1016 1.1052 1.103 1.1021 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 6 6 11 1 1 1 5 5 6 4 4 4 8 8 9 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 11 12 12 5 6 7 6 7 7 8 9 10 9 10 10 3 4 4 118.5153 121.2772 120.1819 108.9008 114.2087 102.4275 111.8976 111.3086 107.7252 108.2211 111.3599 110.802 108.6299 109.0387 108.7367 123.8513 116.739 119.4009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 11 11 12 12 1 1 1 6 6 6 7 7 7 1 1 5 5 7 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 2 4 2 4 8 9 10 8 9 10 8 9 10 2 3 2 3 2 -0.2772 -179.1608 -178.4416 2.6748 -178.9071 61.7611 -59.4063 53.8813 -65.4505 173.3822 -66.715 173.9532 52.7858 171.8188 -9.2193 -63.8831 115.0788 58.7761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 145.94219999999996 AuxInfo=1/0/N:5,4,6,1,3,2/CRV:3.3,6.1/rA:12BrO1NCCC3HHHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;; 0.000000 3.497815 0.000000 3.369058 2.297179 0.000000 1.952884 2.418495 2.415788 0.000000 2.837633 2.846146 3.713684 1.516560 0.000000 2.770667 1.228954 1.378388 1.514001 2.523059 0.000000 2.501151 3.254920 2.538457 1.093944 2.165643 2.165489 0.000000 3.832850 2.982160 3.905146 2.159392 1.095419 2.795279 2.537264 0.000000 3.012868 2.693941 4.136411 2.180140 1.096126 2.793887 3.088094 1.766192 0.000000 3.029402 3.915186 4.543684 2.167156 1.095446 3.475246 2.494486 1.771669 1.768692 0.000000 4.224143 2.581342 1.014584 3.368443 4.564280 2.089491 3.537889 4.661311 4.869815 5.466473 0.000000 3.356325 3.209566 1.014874 2.575142 4.007675 2.104830 2.305902 4.253340 4.609270 4.650777 1.727265 0.000000 3.4541050 1.5856737 1.2874594 -0.97766 -0.84529 -0.78296 -0.68704 -0.61329 -0.53642 -0.49481 -0.46499 -0.42290 -0.38248 -0.36942 -0.35460 -0.33511 -0.32140 -0.25526 -0.25383 -0.23921 -0.21590 -0.06976 -0.00058 0.02226 0.04584 0.05819 0.08010 0.10166 0.11585 0.13309 0.16009 0.17655 0.18107 0.19003 0.21751 0.24624 0.27861 0.29525 0.32481 0.34293 0.37139 0.38618 0.38695 0.41760 0.44604 0.45370 0.46842 0.49781 0.51543 0.53380 0.62620 0.65814 0.77400 0.80413 0.86757 0.90091 0.91782 0.94573 1.05208 1.05972 1.08307 1.10849 1.22559 1.31213 1.65397 6.68127 22.39126 22.54067 22.62885 31.43600 41.53790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74562 -14.03058 -10.01718 -9.96837 -9.89845 -0.97766 -0.84529 -0.78296 -0.68704 -0.61329 -0.53642 -0.49481 -0.46499 -0.42290 -0.38248 -0.36942 -0.35460 -0.33511 -0.32140 -0.25526 -0.25383 -0.23921 -0.21590 -0.06976 -0.00058 0.02226 0.04584 0.05819 0.08010 0.10166 0.11585 0.13309 0.16009 0.17655 0.18107 0.19003 0.21751 0.24624 0.27861 0.29525 0.32481 0.34293 0.37139 0.38618 0.38695 0.41760 0.44604 0.45370 0.46842 0.49781 0.51543 0.53380 0.62620 0.65814 0.77400 0.80413 0.86757 0.90091 0.91782 0.94573 1.05208 1.05972 1.08307 1.10849 1.22559 1.31213 1.65397 6.68127 22.39126 22.54067 22.62885 31.43600 41.53790 0.00008 0.00003 -0.00058 0.00000 -0.00032 0.01673 0.05778 0.41221 0.40718 0.11412 -0.08677 -0.06762 0.00925 0.14748 0.01347 0.00443 0.02254 -0.02687 -0.03968 0.00225 -0.00693 0.00046 -0.00405 -0.15420 -0.08352 -0.04977 -0.03248 0.03539 0.03048 -0.01648 0.01915 0.07599 -0.02102 0.00295 -0.01237 0.00410 0.05565 0.01997 0.06841 0.00578 0.05066 -0.00098 0.00922 -0.09260 0.03181 0.12863 -0.03587 -0.01756 0.00732 0.00480 -0.02016 -0.03259 -0.11438 -0.03266 -0.02352 -0.00034 -0.06819 -0.03694 -0.00303 -0.06022 -0.07228 0.06341 0.03064 0.00501 0.00856 0.05866 0.00610 -2.23143 0.06569 -0.00950 0.03370 -0.00610 -0.01011 0.00001 -0.00036 0.00170 0.00235 0.00102 -0.00197 0.02882 0.23230 0.29079 0.09747 -0.08505 -0.07061 0.01217 0.17532 0.01247 -0.00288 0.03654 -0.04289 -0.06967 0.00426 -0.02389 0.00410 0.00826 -0.44703 -0.22386 -0.16624 -0.11809 0.24959 0.02312 -0.05319 -0.12073 0.28370 -0.15898 0.28461 -0.00477 0.03417 0.27019 -0.00154 -0.20060 0.18738 0.45908 0.07101 0.56480 -0.73618 0.64198 0.37574 -0.19253 0.06818 -0.41311 0.01269 0.13645 -0.29349 -0.17777 0.00992 0.30189 -0.04729 -0.29390 -0.20031 -0.07698 -0.37998 -0.26827 0.15648 0.04969 -0.12637 -0.16222 0.25256 -0.21488 3.53229 -0.18162 -0.03910 -0.01405 0.02776 -0.00034 0.00000 -0.00008 -0.00011 0.00037 0.00004 0.00508 0.01185 0.04446 0.00556 -0.04000 0.02868 0.00798 -0.04992 -0.12113 -0.13885 -0.01305 -0.02722 0.06097 0.19715 0.52878 0.18569 0.17137 -0.20664 -0.22456 -0.01746 -0.10240 0.10980 0.10196 -0.12351 -0.02433 -0.07351 -0.00902 0.01368 0.02923 -0.00522 0.05938 -0.02742 0.00783 -0.01875 -0.02222 0.01478 -0.19167 -0.06908 0.30145 0.04542 -0.31579 -0.39483 -0.69245 -0.66089 0.05848 -0.44039 0.05935 0.19901 -0.12214 0.02095 -0.08788 -0.05695 -0.12745 0.01591 -0.21611 -0.17300 0.10524 0.04861 -0.07293 -0.03480 0.10668 -0.03990 -0.05830 -0.00405 -0.01496 0.01129 0.00430 -0.00233 -0.00004 0.00006 0.00005 -0.00060 0.00015 -0.00382 -0.01262 -0.07231 0.00663 0.00754 -0.03937 -0.05415 0.04351 0.23404 -0.07655 0.04266 0.03316 -0.07351 -0.26614 0.04916 0.43219 0.26962 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-0.00215 -0.00398 0.02057 -0.00182 -0.01633 0.04220 -0.02880 -0.00898 -0.12258 -0.10170 0.02970 0.00493 -0.02758 0.00686 -0.03316 0.00529 -0.11563 -0.01530 0.07216 -0.01963 0.02139 0.05978 -0.08320 -0.14193 0.07439 -0.06737 0.08092 0.07751 -0.01791 -0.10117 -0.08092 0.00673 0.04049 -0.13614 0.05921 0.32920 0.36324 -0.45335 0.64470 0.22258 -0.79377 0.33488 0.04646 -0.26340 -0.10696 -0.68089 0.03524 0.02457 -0.00268 0.00452 -0.00083 -0.00997 -0.00158 -0.00001 0.00055 0.00041 0.00174 0.00075 0.01250 -0.00212 -0.02027 0.01182 0.04543 0.03391 0.09204 -0.05594 0.03331 -0.07138 -0.03786 -0.04706 -0.06435 -0.02921 -0.02465 -0.01247 -0.01320 0.02574 0.00411 -0.06132 0.32727 -0.35112 -0.17970 -1.14934 -1.44063 -0.06813 0.21145 -0.86163 -0.33976 -0.14353 -0.04880 -0.49085 -0.47749 0.22981 -0.45956 0.16163 -0.15009 -0.39221 -0.27885 0.44464 0.19604 0.21975 0.46867 -0.14064 -0.20922 0.08428 0.22646 0.60279 -1.01106 -0.23967 -2.00808 -0.47610 0.54274 -1.25114 -0.99366 0.16326 0.43634 0.10440 -0.27382 0.06902 0.75327 -0.30969 0.09637 -0.05541 -0.06083 0.02108 -0.02865 -0.01859 -0.00005 0.00006 -0.00021 -0.00016 -0.00017 0.02110 0.12065 -0.03339 0.01169 0.05346 0.17292 -0.19183 0.05434 -0.02024 0.04994 0.05995 0.01441 0.04419 0.00900 0.02395 -0.00295 -0.00067 0.04683 -0.00213 -0.02057 0.06347 -0.00597 -0.03534 -0.07907 0.11000 -0.04056 0.06899 0.03153 -0.02146 -0.00929 -0.00886 0.03637 -0.06205 0.02373 -0.14127 0.04287 -0.05455 -0.02514 -0.00772 0.09880 0.10202 0.01372 0.10284 -0.07314 -0.11333 -0.23259 0.14685 -0.07089 -0.01545 -0.01314 -0.33072 -0.03012 -0.61377 0.58443 -0.17873 0.80375 -0.45593 -0.11749 0.22928 -0.25449 -0.44532 0.25382 -0.06506 0.01541 0.00404 0.00328 -0.00410 0.00877 0.00033 0.00073 -0.00092 0.00008 0.00080 -0.01347 0.01102 0.00051 -0.00068 0.01194 0.08783 -0.10106 0.03210 -0.00808 0.03636 0.07074 0.00473 0.06260 -0.01346 0.04213 -0.00711 0.00617 0.06691 0.00332 -0.25803 0.74356 0.11927 -0.13603 -0.65344 1.63014 -0.45725 0.49992 0.23007 0.04775 -0.41937 -0.00840 -0.65204 -0.21681 0.39300 -0.80872 0.50367 -0.11106 -0.30540 -0.47325 0.00437 0.21297 -0.04362 0.35279 -0.35396 -0.25300 -0.57931 0.36797 -0.09155 0.65485 0.22894 2.18277 0.63016 1.09606 -1.36294 -0.06113 0.21740 0.64021 -0.01302 -0.11649 0.28268 0.57697 -0.10462 -0.04374 0.02286 -0.03738 -0.02117 -0.03642 -0.00261 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21374 0.76852 1.27930 1.15628 1.22544 0.46906 0.35519 0.40593 0.02640 0.03148 0.02503 1.13247 0.85923 0.97411 0.83715 1.28276 1.07816 1.03975 0.41583 0.30497 0.28383 1.15912 0.83130 0.82699 0.72116 0.99611 1.06260 1.08868 0.21796 0.32214 0.37685 1.17442 0.81402 0.72853 0.75027 0.86599 0.83417 0.89318 0.13004 0.15131 0.24168 1.17420 0.81435 0.72728 0.67270 0.91474 0.86203 0.95332 0.18593 0.10063 0.23306 1.17453 0.81419 0.79337 0.18161 0.88916 0.80430 0.80561 0.09419 0.06901 0.08594 0.51648 0.18744 0.51085 0.25524 0.50654 0.22027 0.51168 0.25306 0.49018 0.17140 0.49535 0.18021 0.6544 1.3610 3.6161 3.9188 -42.7647 -45.7498 -45.2701 7.0472 2.5954 0.1260 1.8302 -1.1549 -0.6752 7.0472 2.5954 0.1260 63.5310 -35.0891 14.2944 16.3385 -5.0045 7.8016 12.9523 -6.8798 7.8848 1.9538 -496.2004 -370.8418 -147.7354 68.5344 -17.3589 45.7586 18.3049 -20.0476 23.7639 -146.2358 -117.1033 -79.4274 4.9890 5.8190 17.0110 0 0 0 0 0 0 0 0 0 0 0 0 145.94219999999996 AuxInfo=1/0/N:5,4,6,1,3,2/CRV:3.3,6.1/rA:12BrO1NCCC3HHHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;; 0.000000 4.224469 0.000000 3.149518 2.329720 0.000000 2.069106 2.397194 2.515939 0.000000 2.949032 3.016907 3.558893 1.535385 0.000000 3.045149 1.268989 1.370847 1.541438 2.549267 0.000000 2.544781 2.672865 3.219770 1.101648 2.190972 2.150268 0.000000 3.943596 2.688340 3.920359 2.154083 1.105202 2.721893 2.551056 0.000000 3.127720 3.447128 3.541581 2.192612 1.102963 2.861817 3.109488 1.793551 0.000000 3.095976 3.990392 4.491328 2.184909 1.102069 3.506062 2.500235 1.797406 1.792204 0.000000 4.151328 2.569390 1.019721 3.442019 4.392951 2.062457 4.071122 4.588946 4.320836 5.388571 0.000000 2.586677 3.241718 1.020565 2.699255 3.772190 2.091287 3.451423 4.378419 3.649574 4.562276 1.768557 0.000000 3.9639226 1.3652901 1.0863605 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 73 73 73 73 73 MxSgAt= 12 MxSgA2= 12. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1128 NPrTT= 5485 LenC2= 1120 LenP2D= 4346. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 73 RedAO= T EigKep= 6.24D-03 NBF= 73 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 73 73 73 73 73 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -260.795061600306 -260.630242693640 0.164818906666 -260.890182577742 -0.259939884102 -260.943568318586 -0.053385740844 -260.963009640719 -0.019441322133 -260.972007637378 -0.008997996659 -260.972485454191 -0.000477816813 -260.972508771847 -0.000023317656 -260.972509401311 -0.000000629464 -260.972509482501 -0.000000081190 -260.972509489742 -0.000000007241 -260.972509490335 -0.000000000593 -260.972509490340 -0.000000000005 -260.972509490339 0.000000000001 -260.972509490 14 2.512195546794e+02 -1.042174439162e+03 3.113031731691e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4578926. IVT= 35437 IEndB= 35437 NGot= 939524096 MDV= 935839609 LenX= 935839609 LenY= 935833839 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.57462372e-01 5.35462113e-01 1.42269272e+00 1 2 3 4 5 6 7 8 9 10 11 12 35 8 7 6 6 6 1 1 1 1 1 1 -0.016452185 0.024692475 -0.013690755 0.014374757 -0.032079198 -0.031737623 0.007135183 0.005300298 0.008259172 -0.001864255 -0.018181339 0.008890779 -0.005131780 -0.004966601 -0.000013953 0.000424326 0.024096518 0.023931702 -0.001160509 0.003396774 0.004970519 0.004156529 -0.004602734 0.003990529 0.003054704 0.000629970 -0.003925564 -0.004750315 0.001816302 0.002616471 0.003390260 -0.002390610 -0.005031877 -0.003176716 0.002288146 0.001740600 0.032079198 0.012117913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -260.981412320405 -260.982273949569 -0.000861629164 -260.982253792733 0.000020156836 -260.982280426803 -0.000026634070 -260.982280680723 -0.000000253919 -260.982280984742 -0.000000304019 -260.982280985924 -0.000000001182 -260.982280986301 -0.000000000377 -260.982280986313 -0.000000000013 -260.982280986313 0.000000000000 -260.982280986 10 2.508849540198e+02 -1.033115969727e+03 3.069198010051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4578926. IVT= 35437 IEndB= 35437 NGot= 939524096 MDV= 935839609 LenX= 935839609 LenY= 935833839 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751973 -14.038761 -10.026218 -9.980811 -9.910600 -0.964388 -0.846976 -0.766225 -0.693861 -0.608965 -0.544073 -0.508660 -0.447170 -0.419400 -0.389284 -0.371625 -0.344451 -0.341607 -0.323792 -0.265858 -0.257015 -0.243589 -0.220329 -0.072715 -0.040087 0.024915 0.034147 0.044604 0.071388 0.104498 0.110965 0.132172 0.153667 0.159663 0.174040 0.180067 0.214688 0.249853 0.266303 0.288367 0.296110 0.341265 0.362934 0.367173 0.384475 0.413551 0.444046 0.451433 0.468461 0.487880 0.500968 0.529117 0.599251 0.665521 0.760446 0.793306 0.840694 0.911102 0.923465 0.934148 1.006838 1.067317 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5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21477 0.76882 1.27658 1.03428 1.34523 0.50687 0.28159 0.55455 0.02082 0.02537 0.02958 1.13255 0.85917 0.97601 0.85850 1.22660 1.07302 1.06980 0.39438 0.28320 0.38314 1.15913 0.83129 0.82948 0.71137 0.99773 1.01234 1.13190 0.23180 0.21656 0.46653 1.17461 0.81397 0.73924 0.74904 0.84251 0.72434 0.95198 0.11186 0.12718 0.23845 1.17424 0.81437 0.72851 0.68476 0.92035 0.88343 0.90943 0.19176 0.14688 0.17592 1.17459 0.81416 0.79583 0.21591 0.88985 0.83011 0.74742 0.08871 0.03898 0.13395 0.50797 0.18303 0.50318 0.23302 0.50785 0.24962 0.50855 0.24594 0.48685 0.17186 0.48189 0.18492 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O N C C C H H H H H H -0.058453 -0.256354 -0.588139 -0.473173 -0.629659 0.270465 0.309000 0.263792 0.242528 0.245510 0.341287 0.333195 0.00000 3.16902661e-02 5.15531651e-01 -4.95371281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0805 1.3104 -1.2591 1.8190 -45.1381 -47.5456 -46.6811 9.4541 -3.2613 0.1681 1.3168 -1.0907 -0.2262 9.4541 -3.2613 0.1681 53.9859 -37.5124 -64.5399 11.7376 -7.4335 -28.5190 9.8922 -15.5736 -29.7230 4.9685 -525.2206 -469.4766 -156.9512 115.9019 0.5150 90.2087 -19.6774 7.4495 -16.4231 -176.0452 -129.3591 -118.9825 -5.4894 -1.9366 34.5502 0 -260.982281 5.424E-9 1.049E-4 0.9790207,-0.8108787,-0.168142,7.0289253,-2.4247316,0.1249653 C01 [X(C3H6Br1N1O1)] 0.0316903 0.5155317 -0.4953713 @ 0.000079143 -0.000107038 0.000045593 -0.000010019 0.000200577 -0.000145678 0.000014486 -0.000041376 -0.000013108 -0.000392396 0.000033495 -0.000080419 -0.000143539 0.000059399 -0.000036219 0.000235486 -0.000164959 0.000121774 0.000038332 0.000013495 0.000069374 -0.000017201 -0.000025567 0.000050345 0.000083013 0.000012754 -0.000000042 0.000089269 -0.000000394 0.000019411 0.000007906 0.000038737 -0.000007464 0.000015520 -0.000019122 -0.000023566 145.94219999999996 AuxInfo=1/0/N:5,4,6,1,3,2/CRV:3.3,6.1/rA:12BrO1NCCC3HHHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000101118 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H6BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.94219999999996 0 1 AuxInfo=1/0/N:5,4,6,1,3,2/CRV:3.3,6.1/rA:12BrO1NCCC3HHHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7060.inp" -scrdir="/scratch/" chk=000101118-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101118 1 2 3 4 5 6 7 8 9 10 11 12 79 16 14 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000374 0.000108 0.036241 0.011213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.593317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 214.3289423681 73 163 73 23 23 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 145.94219999999996 AuxInfo=1/0/N:5,4,6,1,3,2/CRV:3.3,6.1/rA:12BrO1NCCC3HHHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;; 0.000000 4.224469 0.000000 3.149518 2.329720 0.000000 2.069106 2.397194 2.515939 0.000000 2.949031 3.016906 3.558893 1.535385 0.000000 3.045149 1.268989 1.370847 1.541438 2.549267 0.000000 2.544781 2.672865 3.219770 1.101648 2.190971 2.150268 0.000000 3.943596 2.688339 3.920359 2.154084 1.105202 2.721893 2.551057 0.000000 3.127720 3.447127 3.541581 2.192612 1.102964 2.861818 3.109488 1.793551 0.000000 3.095976 3.990391 4.491328 2.184910 1.102069 3.506062 2.500235 1.797406 1.792204 0.000000 4.151329 2.569390 1.019721 3.442019 4.392950 2.062457 4.071123 4.588946 4.320836 5.388572 0.000000 2.586677 3.241717 1.020565 2.699255 3.772189 2.091286 3.451423 4.378418 3.649574 4.562276 1.768557 0.000000 C3H6BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 145.94219999999996 AuxInfo=1/0/N:5,4,6,1,3,2/CRV:3.3,6.1/rA:12BrO1NCCC3HHHHHH/rB:;;s1;s4;s2s3s4;s4;s5;s5;s5;s3;s3;/rC:;;;;;;;;;;;; 3.9639231 1.3652903 1.0863606 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1128 NPrTT= 5485 LenC2= 1120 LenP2D= 4346. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 73 RedAO= T EigKep= 6.24D-03 NBF= 73 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 73 73 73 73 73 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -260.812439561747 -260.423989447467 0.388450114281 -260.795392054571 -0.371402607105 -260.964263831861 -0.168871777289 -260.976663830509 -0.012399998649 -260.981410458918 -0.004746628409 -260.982224821273 -0.000814362354 -260.982266305318 -0.000041484045 -260.982273427462 -0.000007122145 -260.982273883618 -0.000000456156 -260.982273887351 -0.000000003733 -260.982273887770 -0.000000000419 -260.982273887791 -0.000000000021 -260.982273887792 -0.000000000001 -260.982273888 14 2.508848972248e+02 -1.033115994978e+03 3.069198814975e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4579046. IVT= 35557 IEndB= 35557 NGot= 402653184 MDV= 398968577 LenX= 398968577 LenY= 398962807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652987 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4548527. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 37 vectors produced by pass 0 Test12= 2.95D-15 2.56D-09 XBig12= 1.54D+02 7.07D+00. AX will form 37 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.95D-15 2.56D-09 XBig12= 6.93D+01 2.14D+00. 36 vectors produced by pass 2 Test12= 2.95D-15 2.56D-09 XBig12= 2.72D-01 8.80D-02. 36 vectors produced by pass 3 Test12= 2.95D-15 2.56D-09 XBig12= 7.93D-05 1.42D-03. 21 vectors produced by pass 4 Test12= 2.95D-15 2.56D-09 XBig12= 4.26D-09 9.15D-06. 3 vectors produced by pass 5 Test12= 2.95D-15 2.56D-09 XBig12= 9.80D-14 5.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 169 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.218 7.465 57.889 -3.010 -5.042 36.033 160.342 32.596 92.298 -16.212 -16.212 56.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT140S 2017-07-24T22:01:19.000+02:00 -18.75197 -14.03876 -10.02622 -9.98082 -9.91060 -0.96439 -0.84697 -0.76622 -0.69386 -0.60896 -0.54407 -0.50866 -0.44717 -0.41940 -0.38928 -0.37162 -0.34445 -0.34161 -0.32379 -0.26585 -0.25701 -0.24359 -0.22033 -0.07271 -0.04008 0.02491 0.03423 0.04461 0.07140 0.10450 0.11096 0.13217 0.15366 0.15966 0.17404 0.18007 0.21467 0.24986 0.26630 0.28837 0.29610 0.34124 0.36294 0.36718 0.38446 0.41353 0.44402 0.45144 0.46849 0.48788 0.50097 0.52907 0.59923 0.66551 0.76045 0.79329 0.84069 0.91110 0.92346 0.93414 1.00684 1.06732 1.08899 1.11666 1.16244 1.30896 1.65453 6.66225 22.36969 22.53247 22.60295 31.42674 41.53228 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O N C C C H H H H H H -0.058400 -0.256346 -0.588127 -0.473286 -0.629669 0.270476 0.309038 0.263796 0.242538 0.245516 0.341280 0.333184 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br O N C C C -0.058400 -0.256346 0.086337 -0.164248 0.122181 0.270476 0.00000 -3.31159925e-01 -4.11258912e-01 4.83144654e-01 8.12178560e+01 7.46488835e+00 5.78890982e+01 -3.01020034e+00 -5.04234156e+00 3.60329380e+01 -7.5539 -0.0008 -0.0006 -0.0005 9.5675 13.5492 41.5078 195.4957 237.4306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.4681 195.4947 237.4283 264.7932 289.9335 317.9608 491.3469 586.1195 609.1446 617.7164 711.0986 791.5483 975.6779 1058.4833 1066.6543 1079.2197 1191.7753 1281.2246 1363.4123 1386.7214 1462.5803 1473.6010 1573.7297 1637.7524 2997.2366 3084.2555 3099.0396 3116.2596 3500.3074 3656.0003 5.1213 6.6527 1.2475 2.1720 3.1751 6.6703 2.7723 1.9489 1.5059 1.3551 3.4332 2.8563 1.4924 2.0166 1.9495 1.7484 1.2414 1.3231 3.3384 1.2495 1.0482 1.0571 1.6294 3.0131 1.0350 1.0888 1.0974 1.1006 1.0457 1.1038 0.0052 0.1498 0.0414 0.0897 0.1573 0.3973 0.3943 0.3945 0.3292 0.3047 1.0228 1.0544 0.8370 1.3312 1.3068 1.1998 1.0388 1.2797 3.6563 1.4157 1.3211 1.3524 2.3777 4.7617 5.4782 6.1025 6.2095 6.2975 7.5490 8.6930 14.2130 11.9610 0.7915 1.9468 3.7025 10.0291 6.4412 34.0540 77.7207 204.6297 52.6664 3.5015 24.1807 0.3863 33.0957 15.1897 44.8488 1.0242 81.0724 34.0603 21.1735 10.4559 83.6292 271.8357 8.9675 0.5482 10.3872 15.9064 33.9575 67.3894 35 8 7 6 6 6 1 1 1 1 1 1 0.00 0.00 0.05 0.05 0.10 0.32 -0.04 -0.14 -0.30 0.00 -0.04 -0.07 0.00 0.07 -0.24 0.01 -0.01 0.02 -0.03 -0.17 -0.10 0.01 0.03 -0.29 -0.01 0.22 -0.21 0.01 0.04 -0.34 -0.04 -0.14 -0.29 -0.06 -0.21 -0.47 0.15 -0.06 0.01 -0.09 -0.15 -0.01 -0.38 0.08 -0.06 -0.04 0.19 0.01 -0.09 0.19 0.02 -0.16 0.06 -0.01 -0.03 0.21 0.01 -0.10 0.21 0.05 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